Quantum Monte Carlo in the Apuan Alps VIII International Workshop Saturday 27th July - Saturday 3rd August 2013 The Apuan Alps Centre for Physics @ TTI, Vallico Sotto, Tuscany www.vallico.net/tti/tti.html This is the programme document for the 2013 international workshop Quantum Monte Carlo in the Apuan Alps - the eighth such event to be held on this topic at TTI. The general purpose of workshops at this venue is to gather together limited numbers of expert physicists to discuss topics of mutual interest in greater depth than is normally possible. The focus of this meeting will be on the quantum Monte Carlo (QMC) method and other related techniques in computational electronic structure theory, and their use in under- standing the quantum-mechanical behaviour of atoms, molecules, and various kinds of condensed matter. For many types of problem the accuracy of quantum Monte Carlo is much better than that of the more widely-used density functional theory, and its scaling with number of atoms is much more favourable than that of high-level quantum chemistry. Unlike most other methods, it is also fully capable of ex- ploiting the full power of the largest computers in the world. All topics related to applications of QMC and/or theory and algorithm development will be welcome, though it is expected that broader topics in the general area will also be discussed. This year’s meeting also has a special theme, concentrating on the relationship between QMC and density functional theory. In particular, we hope to look towards obtaining a better understanding of the relative benefits of QMC/DFT in systems and situations where DFT often fails, such as in weakly-interacting systems, strongly-correlated materials, metal-insulator transitions, magnetic properties, and biological systems. Furthermore, it is intended to look into the better integration of DFT and QMC codes. In indus- trial applications, where users typically require ease-of-use and a graphical user interface, how can we move towards a situation where the user may do e.g. pre-screening of candidate structures with the faster DFT, then press a ‘Make the Answer Better button’ which feeds the relevant wave function files into a QMC programme and spits out reliably accurate energetics for the selected problems. It is also if interest to understand how to ‘move the atoms’ in QMC i.e. how to exploit the power of QMC in cheaper DFT and classical-force-field molecular dynamics calculations (in the context of ‘embedding methods’ or oth- erwise). Additionally we can look at how to use QMC to develop better exchange-correlation functionals for use in DFT. Given the special nature of the meeting, we therefore warmly encourage applications to attend from DFT people who may never have a run a QMC simulation in their lives but are neverthe- less interested in the topic. Suggestions for alternative discussion topics and other proposals are welcome. 1 The format of TTI workshops is intended to encourage a relaxed and intellectually-stimulating atmo- sphere rather different to the usual 8am to 7pm grind of your regular conference. Formal talks are re- stricted to the mornings, and participants are given the freedom and space to think and to contemplate and discuss the issues at hand. Healthy recreational activities such as mountain walks are to be organized in the afternoons, and it is hoped that by taking part in these whilst breathing the clean air of the Apuan Alps and sampling local Tuscan food, the participant will be able to return home mentally and physically refreshed as well as having deepened their understanding of science. 2 1 LIST OF REGISTERED PARTICIPANTS - others to be added Dario Alfe` UCL, London, U.K. d.alfe at ucl.ac.uk Alberto Ambrosetti Fritz-Haber-Institut, Berlin, Germany ambrosetti at fhi-berlin.mpg.de Sam Azadi Imperial College, London, U.K. s.azadi at imperial.ac.uk Anouar Benali Argonne National Laboratory, U.S.A. abenali at alcf.anl.gov Dario Bressanini Universita` dell’Insubria, Italy dario.bressanini at uninsubria.it Pascal Bugnion University of Cambridge, U.K. pob24 at cam.ac.uk Mauro Causa` University of Napoli, Italy mauro.causa at unina.it Gareth Conduit University of Cambridge, U.K. gjc29 at cam.ac.uk Mike Deible University of Pittsburgh, U.S.A. mjd87 at pitt.edu Andrea Droghetti Trinity College, Dublin, Ireland drogheta at tcd.ie Neil Drummond Lancaster University, U.K. n.drummond at lancaster.ac.uk Edgar Engel University of Cambridge, U.K. eae32 at cam.ac.uk Elif Ertekin University of Illinois, U.S.A. ertekin at illinois.edu Matthew Foulkes Imperial College, London, U.K. wmc.foulkes at imperial.ac.uk Mike Gillan University College, London, U.K. m.gillan at ucl.ac.uk Richard Hennig Cornell University, U.S.A. rhennig at cornell.edu Kenta Hongo JAIST, Japan kenta hongo at mac.com Ken Jordan University of Pittsburgh, U.S.A. jordan at imap.pitt.edu Jonathan Lloyd-Williams University of Cambridge, U.K. jhl50 at cam.ac.uk Pierre-Francois Loos Australian National University loos at rsc.anu.edu.au Matthew Lyle University of Cambridge, U.K. mjl78 at cam.ac.uk Martin Krupicka Max Planck Institute, Mulheim martin at bhpromo.cz Ryo Maezono JAIST, Japan rmaezono at mac.com Natalia Matveeva University of Trento, Italy matveeva.na at gmail.com Bartomeu Monserrat-Sanchez University of Cambridge, U.K. bm418 at cam.ac.uk Elaheh Mostaani (V) University of Lancaster, U.K. emostaani at gmail.com Tim Mueller John Hopkins University, Baltimore, U.S.A. tmueller at jhu.edu Richard Needs University of Cambridge, U.K. rn11 at cam.ac.uk Joshua Schiller University of Illinois, U.S.A. jschiller90 at gmail.com Luke Shulenburger Sandia National Laboratory, U.S.A. lshulen at sandia.gov James Spencer Imperial College, U.K. j.spencer at imperial.ac.uk Jian Sun University of Cambridge, U.K. js2065 at cam.ac.uk Alex Thom University of Cambridge, U.K. ajwt3 at cam.ac.uk Alexandre Tkatchenko Fritz-Haber-Institut, Berlin, Germany tkatchen at fhi-berlin.mpg.de Mike Towler University of Cambridge/UCL, U.K. mdt26 at cam.ac.uk Peter Townsend University of Cambridge, U.K. psmt2 at cam.ac.uk Tack Uyeda JAIST, Japan tueeeda at jaist.ac.jp Will Vigor Imperial College, London, U.K. w.vigor11 at imperial.ac.uk Anatole von Lilienfeld Argonne National Lab, U.S.A. anatole at alcf.anl.gov Lucas Wagner University of Illinois, U.S.A. lkwagner at illinois.edu FAMILY MEMBERS Frida Tkatchenko (V) STAFF Samantha Keil, Saska Towler, Jamie Towler Lisa Johnson-Davies 2 FLIGHTS AND TRANSPORT This section gives details on how to get to the Institute for people flying into our recommended airport: Galileo Galilei Airport, Pisa. It is also possible to fly to Florence which is only slightly further away - though flights to this airport are limited. In principle one could also fly to other airports such as Perugia, Bologna, Ancona, Parma, Milano, Verona, Genova or Roma but you should count on a train ride of up to four or five hours to get to the Institute (we can arrange this for you). A list of airlines flying to Pisa from 3 destinations within Europe is given on the TTI web page (see ‘Flying to Italy’ in the left-hand column). Americans should note that Delta Airlines now operate a direct service to Pisa from New York. Further details about transport, including how to drive to the Institute, are also given on the TTI web site. Participants should aim to arrive at Pisa airport on Saturday 27th July (Cambridge people on Friday 26th). If this is not possible (e.g. if flights from your country are irregular) then we recommend having a brief holiday in Florence or similar before coming to TTI (or you could always volunteer to arrive early and help with the vast amount of back-breaking labour required to set up the conference!). Please note that late departures are not encouraged because of the summer school taking place immediately after the workshop (as well as transporting people to airports and so on we need to reboot the entire village and clean everything in less than a day). How to get to TTI from Pisa airport on Saturday 27th July: Go to Pisa Centrale train station. The best way to do this from the airport is by taxi (costs around 9 EUR) - you should see the taxi rank as soon as you exit the terminal building. The stazione (phonetic: ‘statsionay ferrovia’) is a 5-minute journey. If the taxis are on strike or you are desperate to save a few Euros you could alternatively take a short train ride from Pisa Aeroporto station (which you get to by walking out of one end of the terminal building - turn left as you walk into the main hall) or you could - presumably - take a bus. Once at Pisa Centrale station you then need to get a train to Barga-Gallicano. This is an isolated station north of the city of Lucca somewhere along a branch line going up the valley of the river Serchio into the mountains (see the map on the TTI web site). Depending on the train time, you may need to change at Lucca to get the train north. The train will usually be flagged as going to “Aulla-Lunigiana”, “Minucciano”, “Piazza al Serchio” or “Fivizzano”. See the printed timetables on the station wall to check where each train stops, and the electronic screens for the departure platform. Note that in Italian, Departures is ‘Partenze’, and Arrivals is ‘Arrivi’ - make sure you’re looking at the right timetable or screen.